(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C27H24Cl2F2N4O6S — CID 87204748

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-c3ccnc(Cl)c3)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H24Cl2F2N4O6S/c28-18-7-14(15-3-5-34-21(29)8-15)1-2-19(18)42(40,41)16-9-17(22(36)35-6-4-26(30,31)13-35)27(10-16,24(38)39)20-11-25(20,12-32)23(33)37/h1-3,5,7-8,16-17,20H,4,6,9-11,13H2,(H2,33,37)(H,38,39)/t16-,17+,20?,25?,27+/m1/s1
InChIKeyGLULEORSXSJFOG-VFNNOEOCSA-N
MW641.48 g/mol
LogP3.56
Rot. Bonds7

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 87204748) has the molecular formula C27H24Cl2F2N4O6S and a molecular weight of 641.48 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID87204748
Molecular FormulaC27H24Cl2F2N4O6S
Molecular Weight641.48 g/mol
Exact Mass640.08
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESN#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-c3ccnc(Cl)c3)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C27H24Cl2F2N4O6S/c28-18-7-14(15-3-5-34-21(29)8-15)1-2-19(18)42(40,41)16-9-17(22(36)35-6-4-26(30,31)13-35)27(10-16,24(38)39)20-11-25(20,12-32)23(33)37/h1-3,5,7-8,16-17,20H,4,6,9-11,13H2,(H2,33,37)(H,38,39)/t16-,17+,20?,25?,27+/m1/s1
InChIKeyGLULEORSXSJFOG-VFNNOEOCSA-N
XLogP3.56
TPSA171.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 87204748) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is N#CC1(C(N)=O)CC1[C@]1(C(=O)O)C[C@H](S(=O)(=O)c2ccc(-c3ccnc(Cl)c3)cc2Cl)C[C@H]1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is GLULEORSXSJFOG-VFNNOEOCSA-N. The full InChI is InChI=1S/C27H24Cl2F2N4O6S/c28-18-7-14(15-3-5-34-21(29)8-15)1-2-19(18)42(40,41)16-9-17(22(36)35-6-4-26(30,31)13-35)27(10-16,24(38)39)20-11-25(20,12-32)23(33)37/h1-3,5,7-8,16-17,20H,4,6,9-11,13H2,(H2,33,37)(H,38,39)/t16-,17+,20?,25?,27+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 641.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-chloro-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 87204748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).